element(s):
['Si', 'Ti']
AFLOW prototype label:
A2B_oF48_70_h_c
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2483', '1.4298219', '0.99456858', '0.23368425', '0.90269639', '0.73313568']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Ti']
representative atom coordinates = [[0.97230361 0.14186432 0.35868425]
[0.125 0.125 0.125 ]]
spacegroup = 70
cell = [[11.7936, 0, 0], [0, 8.2035, 0], [0, 0, 8.2483]]
=========================================
Step Time Energy fmax
BFGS: 0 15:16:52 -228.153171 3.055003
BFGS: 1 15:16:52 -233.159196 3.935380
BFGS: 2 15:16:53 -238.245217 1.443061
BFGS: 3 15:16:53 -237.811034 2.649682
BFGS: 4 15:16:53 -238.541143 0.445043
BFGS: 5 15:16:53 -238.550940 0.442256
BFGS: 6 15:16:53 -238.563790 0.434970
BFGS: 7 15:16:53 -238.590812 0.418513
BFGS: 8 15:16:53 -238.618383 0.426767
BFGS: 9 15:16:54 -238.647388 0.460122
BFGS: 10 15:16:54 -238.677008 0.464098
BFGS: 11 15:16:54 -238.706316 0.450053
BFGS: 12 15:16:54 -238.734533 0.424668
BFGS: 13 15:16:54 -238.761079 0.392270
BFGS: 14 15:16:55 -238.785574 0.357079
BFGS: 15 15:16:55 -238.807811 0.350443
BFGS: 16 15:16:55 -238.827720 0.343431
BFGS: 17 15:16:55 -238.845326 0.335877
BFGS: 18 15:16:55 -238.860719 0.327642
BFGS: 19 15:16:55 -238.874034 0.318605
BFGS: 20 15:16:55 -238.885434 0.308649
BFGS: 21 15:16:56 -238.895103 0.297652
BFGS: 22 15:16:56 -238.903244 0.285472
BFGS: 23 15:16:56 -238.910074 0.271937
BFGS: 24 15:16:56 -238.915832 0.256824
BFGS: 25 15:16:56 -238.920781 0.239842
BFGS: 26 15:16:56 -238.925210 0.220598
BFGS: 27 15:16:56 -238.929431 0.198566
BFGS: 28 15:16:57 -238.933765 0.175654
BFGS: 29 15:16:57 -238.938529 0.155198
BFGS: 30 15:16:57 -238.944041 0.128266
BFGS: 31 15:16:57 -238.950668 0.104039
BFGS: 32 15:16:57 -238.958486 0.073787
BFGS: 33 15:16:57 -238.961444 0.042613
BFGS: 34 15:16:57 -238.963137 0.023073
BFGS: 35 15:16:58 -238.963341 0.016875
BFGS: 36 15:16:58 -238.963353 0.014581
BFGS: 37 15:16:58 -238.963367 0.015278
BFGS: 38 15:16:58 -238.963397 0.017412
BFGS: 39 15:16:58 -238.963451 0.018545
BFGS: 40 15:16:58 -238.963522 0.016434
BFGS: 41 15:16:59 -238.963586 0.010859
BFGS: 42 15:16:59 -238.963634 0.007210
BFGS: 43 15:16:59 -238.963687 0.009074
BFGS: 44 15:16:59 -238.963764 0.012350
BFGS: 45 15:16:59 -238.963852 0.011927
BFGS: 46 15:16:59 -238.963906 0.006702
BFGS: 47 15:16:59 -238.963921 0.002097
BFGS: 48 15:17:00 -238.963923 0.000761
BFGS: 49 15:17:00 -238.963923 0.000266
BFGS: 50 15:17:00 -238.963923 0.000055
BFGS: 51 15:17:00 -238.963923 0.000011
BFGS: 52 15:17:00 -238.963923 0.000003
BFGS: 53 15:17:00 -238.963923 0.000001
BFGS: 54 15:17:01 -238.963923 0.000000
BFGS: 55 15:17:01 -238.963923 0.000000
BFGS: 56 15:17:01 -238.963923 0.000000
Minimization converged after 56 steps.
Maximum force component: 3.842461744510244e-09 eV/Angstrom
Maximum stress component: 2.2579687576503975e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.97553246 0.14946563 0.35053437]
[0.02446754 0.85053437 0.35053437]
[0.02446754 0.14946563 0.64946563]
[0.97553246 0.85053437 0.64946563]
[0.27446754 0.10053437 0.89946563]
[0.22553246 0.39946563 0.89946563]
[0.22553246 0.10053437 0.60053437]
[0.27446754 0.39946563 0.60053437]
[0.97553246 0.64946563 0.85053437]
[0.02446754 0.35053437 0.85053437]
[0.02446754 0.64946563 0.14946563]
[0.97553246 0.35053437 0.14946563]
[0.27446754 0.60053437 0.39946563]
[0.22553246 0.89946563 0.39946563]
[0.22553246 0.60053437 0.10053437]
[0.27446754 0.89946563 0.10053437]
[0.47553246 0.14946563 0.85053437]
[0.52446754 0.85053437 0.85053437]
[0.52446754 0.14946563 0.14946563]
[0.47553246 0.85053437 0.14946563]
[0.77446754 0.10053437 0.39946563]
[0.72553246 0.39946563 0.39946563]
[0.72553246 0.10053437 0.10053437]
[0.77446754 0.39946563 0.10053437]
[0.47553246 0.64946563 0.35053437]
[0.52446754 0.35053437 0.35053437]
[0.52446754 0.64946563 0.64946563]
[0.47553246 0.35053437 0.64946563]
[0.77446754 0.60053437 0.89946563]
[0.72553246 0.89946563 0.89946563]
[0.72553246 0.60053437 0.60053437]
[0.77446754 0.89946563 0.60053437]
[0.125 0.125 0.125 ]
[0.875 0.875 0.125 ]
[0.875 0.125 0.875 ]
[0.125 0.875 0.875 ]
[0.375 0.375 0.125 ]
[0.375 0.125 0.375 ]
[0.125 0.375 0.375 ]
[0.125 0.625 0.625 ]
[0.875 0.375 0.625 ]
[0.875 0.625 0.375 ]
[0.375 0.875 0.625 ]
[0.375 0.625 0.875 ]
[0.625 0.125 0.625 ]
[0.625 0.875 0.375 ]
[0.625 0.375 0.875 ]
[0.625 0.625 0.125 ]]
cellpar = Cell([11.491371476813166, 8.3135584983731, 8.313558499386243])
forces = [[-2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[ 2.99676133e-09 1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 -1.06519535e-09 -3.84246174e-09]
[-2.99676133e-09 1.06519535e-09 3.84246174e-09]
[ 2.99676133e-09 -1.06519535e-09 3.84246174e-09]
[-5.66568357e-31 -2.04945040e-30 -1.02472520e-30]
[-1.20395776e-30 -1.43461528e-30 1.12719772e-30]
[-1.91216820e-30 3.07417560e-31 5.12362600e-31]
[-1.13313671e-30 4.09890080e-31 0.00000000e+00]
[-1.41642089e-30 -1.02472520e-30 3.58653820e-31]
[-1.44297878e-30 -6.14835120e-31 -1.28090650e-31]
[ 5.66568357e-31 4.09890080e-31 8.19780160e-31]
[-1.13313671e-30 -1.22967024e-30 0.00000000e+00]
[-9.91494624e-31 -3.07417560e-31 1.53708780e-30]
[-8.49852535e-31 -1.02472520e-30 -4.09890080e-31]
[-1.41642089e-30 -3.07417560e-31 2.04945040e-31]
[-1.41642089e-30 -5.37980730e-31 1.43461528e-30]
[ 7.08210446e-31 -1.22967024e-30 -2.76675804e-30]
[ 7.08210446e-32 2.56181300e-31 3.07417560e-31]
[-1.62888403e-30 1.63956032e-30 3.07417560e-31]
[ 5.66568357e-31 -1.22967024e-30 -2.45934048e-30]]
stress = [1.94506716e-10 3.23910191e-11 2.25796876e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -4.978415060408056
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oF48_70_h_c, while relaxed is A2B_tI24_141_h_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.